1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine

C13H16Br2ClNO2S — CID 106613057

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCCC1CCBr
InChIInChI=1S/C13H16Br2ClNO2S/c14-7-6-10-3-1-2-8-17(10)20(18,19)11-4-5-13(16)12(15)9-11/h4-5,9-10H,1-3,6-8H2
InChIKeyZIKVLPAOHCPVMG-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.43
Rot. Bonds4

About 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine

1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine (PubChem CID 106613057) has the molecular formula C13H16Br2ClNO2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
PubChem CID106613057
Molecular FormulaC13H16Br2ClNO2S
Molecular Weight445.60 g/mol
Exact Mass442.90
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCCC1CCBr
InChIInChI=1S/C13H16Br2ClNO2S/c14-7-6-10-3-1-2-8-17(10)20(18,19)11-4-5-13(16)12(15)9-11/h4-5,9-10H,1-3,6-8H2
InChIKeyZIKVLPAOHCPVMG-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
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(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
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CID 106610949
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
2-(2-bromoethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80670503
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
N-[4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-bromophenyl]acetamide;hydrochloride
CID 120708030
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
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CID 113288410

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine (CID 106613057) is 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine is O=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCCC1CCBr.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine?
The InChIKey is ZIKVLPAOHCPVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClNO2S/c14-7-6-10-3-1-2-8-17(10)20(18,19)11-4-5-13(16)12(15)9-11/h4-5,9-10H,1-3,6-8H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine?
1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine has a molecular weight of 445.60 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine is sourced from PubChem (CID 106613057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).